CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198065_p7 (2540974)

Formula C₂₄H₄₇N₃O₂

MW 409.65

InChIKey LWSSDFGGIZXUJE-GJXYDHTANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 2.8294

PSA 70.38

MR 127.175

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.21749

PM7_Total_Energy_ev -4719.31569

PM7_Electronic_Energy_ev -47764.99789

PM7_Dipole_Debye 8.67627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.386

PM7_LUMO_Energy_ev -6.267

PM7_COSMO_Area_square_ang 461.9

PM7_COSMO_Volue_cubic_ang 562.38

PM7_Electron_Affinity_ev 6.267

PM7_Ionization_Energy_ev 15.386

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -10.8265

PM7_Electronigativity_ev 10.8265

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 12.853723242680118

OPENEYE_Name [(2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-2-yl]-2-hydroxy-propyl]-(cyclohexylmethyl)ammonium

SMILES C(=O)(C1CC2CCCCC2C[NH+]1CC(C[NH2+]CC3CCCCC3)O)NC(C)(C)C

Canonical_SMILES O[C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C[NH2+]CC1CCCCC1

InChI 1/C24H45N3O2/c1-24(2,3)26-23(29)22-13-19-11-7-8-12-20(19)16-27(22)17-21(28)15-25-14-18-9-5-4-6-10-18/h18-22,25,28H,4-17H2,1-3H3,(H,26,29)/p+2/fC24H47N3O2/h25-27H/q+2

InChI_3D 1S/C24H45N3O2/c1-24(2,3)26-23(29)22-13-19-11-7-8-12-20(19)16-27(22)17-21(28)15-25-14-18-9-5-4-6-10-18/h18-22,25,28H,4-17H2,1-3H3,(H,26,29)/p+2/t19-,20+,21+,22-/m0/s1

AuxInfo 1/1/N:17,18,19,2,5,6,3,4,9,10,7,8,11,20,22,12,21,16,14,15,23,13,1,24,27,26,25,29,28/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3;s4;s5;s6;;;s1s11;s7s11;s8s12s14;s9s10;;;;s16;;;s21s22;s17s18s19;s12s13s21;s1s24;s20s22;d1;s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;s29;s25;s27;/rC:3.8168,-.949,0;7.8387,9.0262,0;;0,1.0089,0;7.834,8.0262,0;6.978,9.5354,0;.8707,-.4993,0;.8707,1.5185,0;6.9596,7.5303,0;6.1036,9.0394,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;6.09,8.0344,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;5.4821,6.3934,0;4.0927,2.6424,0;4.7874,4.5179,0;4.44,3.5802,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;5.1348,5.4556,0;4.8006,-1.1287,0;3.5023,3.9275,0;8.0138,9.4946,0;8.3305,8.9361,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;8.3269,8.1102,0;8.0018,7.5552,0;6.6599,9.9211,0;7.3031,9.9153,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;7.2788,7.1454,0;6.6368,7.1485,0;5.6103,8.9583,0;5.9372,9.5109,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;5.5985,8.1259,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;5.951,6.2197,0;5.0133,6.567,0;4.5616,2.4687,0;3.6238,2.8161,0;4.3185,4.6916,0;5.2563,4.3442,0;4.9089,3.4065,0;2.6775,-1.6214,0;5.6036,5.2819,0;3.1175,3.6083,0;3.9768,.9121,0;4.6659,5.6293,0;

Duplicates CHEMBL5198065_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198065_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198065_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198065_p7.sdf

Formula	C₂₄H₄₇N₃O₂
MW	409.65
InChIKey	LWSSDFGGIZXUJE-GJXYDHTANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	2.8294
PSA	70.38
MR	127.175
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.21749
PM7_Total_Energy_ev	-4719.31569
PM7_Electronic_Energy_ev	-47764.99789
PM7_Dipole_Debye	8.67627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.386
PM7_LUMO_Energy_ev	-6.267
PM7_COSMO_Area_square_ang	461.9
PM7_COSMO_Volue_cubic_ang	562.38
PM7_Electron_Affinity_ev	6.267
PM7_Ionization_Energy_ev	15.386
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-10.8265
PM7_Electronigativity_ev	10.8265
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	12.853723242680118
OPENEYE_Name	[(2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-2-yl]-2-hydroxy-propyl]-(cyclohexylmethyl)ammonium
SMILES	C(=O)(C1CC2CCCCC2C[NH+]1CC(C[NH2+]CC3CCCCC3)O)NC(C)(C)C
Canonical_SMILES	O[C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C[NH2+]CC1CCCCC1
InChI	1/C24H45N3O2/c1-24(2,3)26-23(29)22-13-19-11-7-8-12-20(19)16-27(22)17-21(28)15-25-14-18-9-5-4-6-10-18/h18-22,25,28H,4-17H2,1-3H3,(H,26,29)/p+2/fC24H47N3O2/h25-27H/q+2
InChI_3D	1S/C24H45N3O2/c1-24(2,3)26-23(29)22-13-19-11-7-8-12-20(19)16-27(22)17-21(28)15-25-14-18-9-5-4-6-10-18/h18-22,25,28H,4-17H2,1-3H3,(H,26,29)/p+2/t19-,20+,21+,22-/m0/s1
AuxInfo	1/1/N:17,18,19,2,5,6,3,4,9,10,7,8,11,20,22,12,21,16,14,15,23,13,1,24,27,26,25,29,28/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3;s4;s5;s6;;;s1s11;s7s11;s8s12s14;s9s10;;;;s16;;;s21s22;s17s18s19;s12s13s21;s1s24;s20s22;d1;s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;s29;s25;s27;/rC:3.8168,-.949,0;7.8387,9.0262,0;;0,1.0089,0;7.834,8.0262,0;6.978,9.5354,0;.8707,-.4993,0;.8707,1.5185,0;6.9596,7.5303,0;6.1036,9.0394,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;6.09,8.0344,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;5.4821,6.3934,0;4.0927,2.6424,0;4.7874,4.5179,0;4.44,3.5802,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;5.1348,5.4556,0;4.8006,-1.1287,0;3.5023,3.9275,0;8.0138,9.4946,0;8.3305,8.9361,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;8.3269,8.1102,0;8.0018,7.5552,0;6.6599,9.9211,0;7.3031,9.9153,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;7.2788,7.1454,0;6.6368,7.1485,0;5.6103,8.9583,0;5.9372,9.5109,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;5.5985,8.1259,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;5.951,6.2197,0;5.0133,6.567,0;4.5616,2.4687,0;3.6238,2.8161,0;4.3185,4.6916,0;5.2563,4.3442,0;4.9089,3.4065,0;2.6775,-1.6214,0;5.6036,5.2819,0;3.1175,3.6083,0;3.9768,.9121,0;4.6659,5.6293,0;
Duplicates	CHEMBL5198065_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198065_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198065_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198065_p7.sdf